tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C37H47F6N9O8 — CID 90744573

About tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 90744573) has the molecular formula C37H47F6N9O8 and a molecular weight of 859.83 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 90744573
• Molecular Formula: C37H47F6N9O8
• Molecular Weight: 859.83 g/mol
• Exact Mass: 859.35
• IUPAC Name: tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: [H]/N=C(/CC(/N=N/[H])C(=O)Nc1cc(C(F)(F)F)cc(N)c1OC1CCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1cc(C(F)(F)F)cc(N)c1OC1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C37H47F6N9O8/c1-34(2,3)59-32(55)51-9-7-20(16-51)57-28-22(44)11-18(36(38,39)40)13-25(28)48-30(53)24(46)15-27(50-47)31(54)49-26-14-19(37(41,42)43)12-23(45)29(26)58-21-8-10-52(17-21)33(56)60-35(4,5)6/h11-14,20-21,27,46-47H,7-10,15-17,44-45H2,1-6H3,(H,48,53)(H,49,54)/b46-24-,50-47+
• InChIKey: MVEJXQZAVQYKLF-NJEMDFOMSA-N
• XLogP: 7.05
• TPSA: 247.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.83
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 90744573) is tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is [H]/N=C(/CC(/N=N/[H])C(=O)Nc1cc(C(F)(F)F)cc(N)c1OC1CCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1cc(C(F)(F)F)cc(N)c1OC1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is MVEJXQZAVQYKLF-NJEMDFOMSA-N. The full InChI is InChI=1S/C37H47F6N9O8/c1-34(2,3)59-32(55)51-9-7-20(16-51)57-28-22(44)11-18(36(38,39)40)13-25(28)48-30(53)24(46)15-27(50-47)31(54)49-26-14-19(37(41,42)43)12-23(45)29(26)58-21-8-10-52(17-21)33(56)60-35(4,5)6/h11-14,20-21,27,46-47H,7-10,15-17,44-45H2,1-6H3,(H,48,53)(H,49,54)/b46-24-,50-47+.

What are the key properties of tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 859.83 g/mol, XLogP of 7.05, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90744573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).